tert-butyl N-[(1R,3R)-3-[(2S,4R,5R)-5-(azidomethyl)-4-[(2R,6S)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4-[(2S,4R)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

C37H65N5O16 — CID 58160591

About tert-butyl N-[(1R,3R)-3-[(2S,4R,5R)-5-(azidomethyl)-4-[(2R,6S)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4-[(2S,4R)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

tert-butyl N-[(1R,3R)-3-[(2S,4R,5R)-5-(azidomethyl)-4-[(2R,6S)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4-[(2S,4R)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (PubChem CID 58160591) has the molecular formula C37H65N5O16 and a molecular weight of 835.95 g/mol. Its IUPAC name is tert-butyl N-[(1R,3R)-3-[(2S,4R,5R)-5-(azidomethyl)-4-[(2R,6S)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4-[(2S,4R)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,3R)-3-[(2S,4R,5R)-5-(azidomethyl)-4-[(2R,6S)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4-[(2S,4R)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
• PubChem CID: 58160591
• Molecular Formula: C37H65N5O16
• Molecular Weight: 835.95 g/mol
• Exact Mass: 835.44
• IUPAC Name: tert-butyl N-[(1R,3R)-3-[(2S,4R,5R)-5-(azidomethyl)-4-[(2R,6S)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4-[(2S,4R)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
• SMILES: CCC1O[C@@H](OC2C(NC(=O)OC(C)(C)C)C[C@@H](NC(=O)OC(C)(C)C)C(O)[C@H]2O[C@@H]2O[C@H](CN=[N+]=[N-])[C@H](O[C@H]3O[C@@H](CC)C(O)C(O)C3C)C2O)C(C)[C@@H](O)C1O
• InChI: InChI=1S/C37H65N5O16/c1-11-19-25(46)22(43)15(3)31(51-19)54-28-18(41-35(50)58-37(8,9)10)13-17(40-34(49)57-36(5,6)7)24(45)30(28)56-33-27(48)29(21(53-33)14-39-42-38)55-32-16(4)23(44)26(47)20(12-2)52-32/h15-33,43-48H,11-14H2,1-10H3,(H,40,49)(H,41,50)/t15?,16?,17-,18?,19?,20+,21-,22-,23?,24?,25?,26?,27?,28?,29+,30-,31+,32-,33+/m1/s1
• InChIKey: JQNJRYDPOOBWQY-BSVALSPLSA-N
• XLogP: 1.07
• TPSA: 302.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.95
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3R)-3-[(2S,4R,5R)-5-(azidomethyl)-4-[(2R,6S)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4-[(2S,4R)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[(1R,3R)-3-[(2S,4R,5R)-5-(azidomethyl)-4-[(2R,6S)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4-[(2S,4R)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (CID 58160591) is tert-butyl N-[(1R,3R)-3-[(2S,4R,5R)-5-(azidomethyl)-4-[(2R,6S)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4-[(2S,4R)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,3R)-3-[(2S,4R,5R)-5-(azidomethyl)-4-[(2R,6S)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4-[(2S,4R)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,3R)-3-[(2S,4R,5R)-5-(azidomethyl)-4-[(2R,6S)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4-[(2S,4R)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is CCC1O[C@@H](OC2C(NC(=O)OC(C)(C)C)C[C@@H](NC(=O)OC(C)(C)C)C(O)[C@H]2O[C@@H]2O[C@H](CN=[N+]=[N-])[C@H](O[C@H]3O[C@@H](CC)C(O)C(O)C3C)C2O)C(C)[C@@H](O)C1O.

What is the InChIKey of tert-butyl N-[(1R,3R)-3-[(2S,4R,5R)-5-(azidomethyl)-4-[(2R,6S)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4-[(2S,4R)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?

The InChIKey is JQNJRYDPOOBWQY-BSVALSPLSA-N. The full InChI is InChI=1S/C37H65N5O16/c1-11-19-25(46)22(43)15(3)31(51-19)54-28-18(41-35(50)58-37(8,9)10)13-17(40-34(49)57-36(5,6)7)24(45)30(28)56-33-27(48)29(21(53-33)14-39-42-38)55-32-16(4)23(44)26(47)20(12-2)52-32/h15-33,43-48H,11-14H2,1-10H3,(H,40,49)(H,41,50)/t15?,16?,17-,18?,19?,20+,21-,22-,23?,24?,25?,26?,27?,28?,29+,30-,31+,32-,33+/m1/s1.

What are the key properties of tert-butyl N-[(1R,3R)-3-[(2S,4R,5R)-5-(azidomethyl)-4-[(2R,6S)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4-[(2S,4R)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?

tert-butyl N-[(1R,3R)-3-[(2S,4R,5R)-5-(azidomethyl)-4-[(2R,6S)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4-[(2S,4R)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate has a molecular weight of 835.95 g/mol, XLogP of 1.07, 12 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,3R)-3-[(2S,4R,5R)-5-(azidomethyl)-4-[(2R,6S)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4-[(2S,4R)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is sourced from PubChem (CID 58160591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).